MassBank Record: PR100718

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(S)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100718
RECORD_TITLE: (S)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-beta-Homoserine
CH$NAME: (S)-3-Amino-4-hydroxybutyric acid
CH$NAME: D-beta-homoserine [(S)-3-Amino-4-hydroxy-butyric acid (-)]
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.0582399999999978490450303070247173309326171875
CH$SMILES: OCC(N)CC(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS 16504-57-7
CH$LINK: COMPTOX DTXSID10937030
CH$LINK: INCHIKEY BUZICZZQJDLXJN-VKHMYHEASA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 118.05044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2900000000-abfaf39e7aee3b3921c0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0472 5.479 117
  74.0601 5.16 110
  83.0148 4.341 93
  100.0403 10.54 225
  118.0504 46.82 999
//